CAS RN: 261951-72-8
3-FLUORO-4-METHYLCINNAMIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS261951-72-8
- Purity/Analytical Methods: >99.0%
261951-72-8 / 3-(3-fluoro-4-methylphenyl)prop-2-enoic acid
Basic Information
CAS
261951-72-8
Multi CAS
No
Molecular Formula
C10H9FO2
Molecular Weight
180.170000
Exact Mass
180.058658
SMILES
CC1=C(C=C(C=C1)C=CC(=O)O)F
InChI
InChI=1S/C10H9FO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-4+
InChIKey
DVZABKDWMCAVGE-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.81
TPSA
37.3
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
